benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate

C17H23N3O3 — CID 99941060

IUPACbenzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCNC(=O)N1CC[C@H]2C[C@H](C(=O)OCc3ccccc3)N[C@H]2C1
InChIInChI=1S/C17H23N3O3/c1-18-17(22)20-8-7-13-9-14(19-15(13)10-20)16(21)23-11-12-5-3-2-4-6-12/h2-6,13-15,19H,7-11H2,1H3,(H,18,22)/t13-,14+,15-/m0/s1
InChIKeySTSKUIKMISZJRU-ZNMIVQPWSA-N
MW317.39 g/mol
LogP1.12
Rot. Bonds3

About benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate

benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 99941060) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID99941060
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namebenzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCNC(=O)N1CC[C@H]2C[C@H](C(=O)OCc3ccccc3)N[C@H]2C1
InChIInChI=1S/C17H23N3O3/c1-18-17(22)20-8-7-13-9-14(19-15(13)10-20)16(21)23-11-12-5-3-2-4-6-12/h2-6,13-15,19H,7-11H2,1H3,(H,18,22)/t13-,14+,15-/m0/s1
InChIKeySTSKUIKMISZJRU-ZNMIVQPWSA-N
XLogP1.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate (CID 99941060) is benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate is CNC(=O)N1CC[C@H]2C[C@H](C(=O)OCc3ccccc3)N[C@H]2C1.
What is the InChIKey of benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is STSKUIKMISZJRU-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-18-17(22)20-8-7-13-9-14(19-15(13)10-20)16(21)23-11-12-5-3-2-4-6-12/h2-6,13-15,19H,7-11H2,1H3,(H,18,22)/t13-,14+,15-/m0/s1.
What are the key properties of benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?
benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 99941060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).